MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00502482

Type: Ionized
Formula: C₁₅H₂₁F₃N₃O+

SMILES:

FC(F)(F)c1ccccc1NC(=O)CC[NH+]1CCN(CC1)C

InChI:

InChI=1/C15H20F3N3O/c1-20-8-10-21(11-9-20)7-6-14(22)19-13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-11H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.942 kcal/mol

Physical Properties
Molecular Weight: 316.347 g/mol	logS: -2.44567	SlogP: 1.1758	Reactive groups: 0

Topological Properties
Globularity: 0.0315645	Sterimol/B1: 3.10697	Sterimol/B2: 3.48059	Sterimol/B3: 4.04119
Sterimol/B4: 4.92381	Sterimol/L: 17.9687

Surface and Volume Properties
Accessible surface: 553.167	Positive charged surface: 368.971	Negative charged surface: 184.196	Volume: 290.375
Hydrophobic surface: 404.993	Hydrophilic surface: 148.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00502481
CHEMBLOCK-ZINC00208508